APset-class(ChemmineR)
APset-class()所属R语言包：ChemmineR
Class "APset"
类“APset”
译者：生物统计家园网 机器人LoveR
描述----------Description----------
List-like container for storing the atom pair descriptors of a many compounds as objects of class AP. This container is used for structure similarity searching of compounds.
列表类似的容器，用于存储了许多化合物的原子对描述对象类AP。该容器用于化合物的结构相似性搜索。
类的对象----------Objects from the Class----------
Objects can be created by calls of the form new("APset", ...).
创建对象可以通过检测的形式new("APset", ...)。
插槽----------Slots----------
AP: Object of class "list"
AP类"list"：对象
ID: Object of class "character"
ID类"character"：对象
方法----------Methods----------
[ signature(x = "APset"): subsetting of class with bracket operator
[signature(x = "APset")：子集类与括号运算符
[[ signature(x = "APset"): returns single component as AP object
[signature(x = "APset")：返回AP对象的单个组件
[[<- signature(x = "APset"): replacement method for single AP component
[< - signature(x = "APset")单AP组件的更换方法：
[<- signature(x = "APset"): replacement method for several AP components
[< - signature(x = "APset")：几个AP组件的更换方法
ap signature(x = "APset"): returns atom pair list from AP slot
APsignature(x = "APset")：返回从AP槽的原子对列表
c signature(x = "APset"): concatenates two APset containers
Csignature(x = "APset")：串连两个APset容器
cid signature(x = "APset"): returns all compound identifiers from ID slot
CIDsignature(x = "APset")：返回从ID槽复合标识符
cid<- signature(x = "APset"): replacement method for compound identifiers in ID slot
的CID < - signature(x = "APset")方法：更换身份证槽孔复合标识符
coerce signature(from = "APset", to = "AP"): as(apset, "AP")
强制signature(from = "APset", to = "AP")：as(apset, "AP")
coerce signature(from = "APset", to = "list"): as(apset, "list")
强制signature(from = "APset", to = "list")：as(apset, "list")
coerce signature(from = "list", to = "APset"): as(list, "APset")
强制signature(from = "list", to = "APset")：as(list, "APset")
length signature(x = "APset"): returns number of entries stored in object
长度signature(x = "APset")：返回对象中存储的条目数
show signature(object = "APset"): prints summary of APset
显示signature(object = "APset")：APset版画总结
view signature(x = "APset"): prints extended summary of APset
查看signature(x = "APset")打印APset扩展摘要
作者（S）----------Author(s)----------
Thomas Girke
参考文献----------References----------
in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients", in J Chem Inf Comput Sci.
参见----------See Also----------
Related classes: SDF, SDFset, SDFstr, AP.
相关类别：自卫队，SDFset，SDFstr，美联社。
Functions: SDF2apcmp, apset2descdb, cmp.search, cmp.similarity
功能：SDF2apcmp，apset2descdb，cmp.search，cmp.similarity
举例----------Examples----------
showClass("APset")
## Instance of SDFset class[＃SDFset类的实例]
data(sdfsample)
sdfset <- sdfsample[1:50]
sdf <- sdfsample[[1]]
## Compute atom pair library[＃计算原子对库]
ap <- sdf2ap(sdf)
(apset <- sdf2ap(sdfset))
view(apset[1:4])
## Return main components of APset object[＃返回的APset对象的主要组成部分]
cid(apset[1:4]) # compound IDs[化合物的ID]
ap(apset[1:4]) # atom pair descriptors[原子对描述]
## Return atom pairs in human readable format[＃返回原子对人类可读的格式]
db.explain(apset[1])
## Coerce APset to other objects [＃强迫APset其他对象]
apset2descdb(apset) # returns old list-style AP database[返回旧的列表式AP数据库]
tmp <- as(apset, "list") # returns list[返回列表]
as(tmp, "APset") # converst list back to APset[converst列表回APset]
## Compound similarity searching with APset[＃复合相似与APset搜索]
cmp.search(apset, apset[1], type=3, cutoff=0.2)
plot(sdfset[names(cmp.search(apset, apset[6], type=2, cutoff=0.4))])
## Identify compounds with identical AP sets [＃确定化合物具有相同的AP设置]
cmp.duplicated(apset, type=2)
## Structure similarity clustering [＃结构的相似性聚类]
cmp.cluster(db=apset, cutoff = c(0.65, 0.5))[1:20,]
转载请注明:出自 生物统计家园网(http://www.biostatistic.net)。
注：
注1：为了方便大家学习，本文档为生物统计家园网机器人LoveR翻译而成，仅供个人R语言学习参考使用，生物统计家园保留版权。
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发表于 2012-2-25 14:40:36
